This work demonstrates the systematic prediction of thermodynamic
properties for batches of thousands of molecules using automated
procedures. This is accomplished with newly developed tools and
functions within the Material Exploration and Design Analysis (MedeA(R))
software environment, which handles the automatic execution of sequences
of tasks for large numbers of molecules including the creation of 3D
molecular models from 1D representations, systematic exploration of
possible conformers for each molecule, the creation and submission of
computational tasks for property calculations on parallel computers, and
the post-processing for comparison with available experimental
properties. After the description of the different MedeA(R)
functionalities and methods that make it easy to perform such large
number of computations, we illustrate the strength and power of the
approach with selected examples from molecular mechanics and quantum
chemical simulations. Specifically, comparisons of thermochemical data
with quantum-based heat capacities and standard energies of formation
have been obtained for more than 2 000 compounds, yielding average
deviations with experiments of less than 4% with the Design Institute
for Physical PRoperties (DIPPR) database. The automatic calculation of
the density of molecular fluids is demonstrated for 192 systems. The
relaxation to minimum-energy structures and the calculation of
vibrational frequencies of 5 869 molecules are evaluated automatically
using a semi-empirical quantum mechanical approach with a success rate
of 99.9%. The present approach is scalable to large number of molecules,
thus opening exciting possibilities with the advent of exascale
computing.